This work investigates the atomic and electronic structure of fluorine-doped (F-doped) rutile, anatase, and brookite polymorphs of TiO 2. In a first step, we present a methodological analysis of the performance of several density functional schemes (GGA, GGA+U, and hybrid functionals) in reproducing experimental structures and band gap of rutile and anatase. The PBE+U functional appears to provide the best choice, and it is the one chosen to study suitable supercell models of F-doped bulk rutile, anatase, and brookite. We find that F-doping is thermodynamically stable for all polymorphs. In anatase, the Ti 3+ gap states arising from doping are well located in the middle of the band gap which is convenient for photocatalysis purposes. However, in the case of rutile and brookite, F-doping does not lead to a remarkable reduction of the band gap. We present also results concerning F-doping on reduced titania and provide evidence that the presence of oxygen vacancies does not change significantly the electronic properties of F-substituted TiO 2, albeit slightly stabilizing the resulting system. © 2012 American Chemical Society.

Tosoni, S., Lamiel Garcia, O., Fernandez Hevia, D., Doña, J., Illas, F. (2012). Electronic structure of f-doped bulk rutile, anatase, and brookite polymorphs of TiO 2. JOURNAL OF PHYSICAL CHEMISTRY. C, 116(23), 12738-12746 [10.1021/jp301332a].

Electronic structure of f-doped bulk rutile, anatase, and brookite polymorphs of TiO 2

TOSONI, SERGIO PAOLO
Primo
;
2012

Abstract

This work investigates the atomic and electronic structure of fluorine-doped (F-doped) rutile, anatase, and brookite polymorphs of TiO 2. In a first step, we present a methodological analysis of the performance of several density functional schemes (GGA, GGA+U, and hybrid functionals) in reproducing experimental structures and band gap of rutile and anatase. The PBE+U functional appears to provide the best choice, and it is the one chosen to study suitable supercell models of F-doped bulk rutile, anatase, and brookite. We find that F-doping is thermodynamically stable for all polymorphs. In anatase, the Ti 3+ gap states arising from doping are well located in the middle of the band gap which is convenient for photocatalysis purposes. However, in the case of rutile and brookite, F-doping does not lead to a remarkable reduction of the band gap. We present also results concerning F-doping on reduced titania and provide evidence that the presence of oxygen vacancies does not change significantly the electronic properties of F-substituted TiO 2, albeit slightly stabilizing the resulting system. © 2012 American Chemical Society.
Articolo in rivista - Articolo scientifico
Physical and Theoretical Chemistry; Electronic, Optical and Magnetic Materials; Surfaces, Coatings and Films; Energy (all)
English
2012
116
23
12738
12746
none
Tosoni, S., Lamiel Garcia, O., Fernandez Hevia, D., Doña, J., Illas, F. (2012). Electronic structure of f-doped bulk rutile, anatase, and brookite polymorphs of TiO 2. JOURNAL OF PHYSICAL CHEMISTRY. C, 116(23), 12738-12746 [10.1021/jp301332a].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/78486
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